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COMGENEX-ZINC06711112

 MMsINC code: MMs01191246
Type: Neutral
Formula: C22H23F2N3O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H23F2N3O3/c23-16-10-15(11-17(24)12-16)21(29)27-19(14-30-22(27)7-3-1-4-8-22)20(28)26-13-18-6-2-5-9-25-18/h2,5-6,9-12,19H,1,3-4,7-8,13-14H2,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.44 g/mol  logS: -4.66881  SlogP: 3.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862617  Sterimol/B1: 3.19905  Sterimol/B2: 4.38628  Sterimol/B3: 4.70015
  Sterimol/B4: 6.47567  Sterimol/L: 16.6587 
 
 Surface and Volume Properties
  Accessible surface: 606.789  Positive charged surface: 390.977  Negative charged surface: 215.811  Volume: 365.625
  Hydrophobic surface: 553.712  Hydrophilic surface: 53.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.